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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Sep-2023 | /P_radicals/PPh3/PPh4-rad PPh4-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -1266.09022486; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh4-cat PPh4-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -1265.95346588; Eh | ||||
2-Sep-2023 | /Me_radical_addn/Benzene+Me-rad_product benzene_Me-rad_product | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -271.598100734; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene mXylene | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -310.307598694; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh3 PPh3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -1034.90019720; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_prod_5pos 2iodomxylene+Me_rad_prod_5pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -646.193240369; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_prod_4pos 2iodomxylene+Me_rad_prod_4pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -646.194303980; Eh | ||||
2-Sep-2023 | /common/phenyl_radical phenyl_radical | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -231.147647037; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_prod_2pos 2iodomxylene+Me_rad_prod_2pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -646.247742368; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene_Iabs_prod 2iodomxylene_Iabs_prod | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -646.163594388; Eh |
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